Gaussian 09 GINC-KIMIK2025 CBGUSER 000200279 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:11,12,9,10,13,14,7,8,5,6,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:39ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3s4;s3;s3;s4;s4;s7;s8;s2;s2;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4234.inp" -scrdir="/scratch/" chk=000200279.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200279 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 3 3 3 4 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 27 5 13 14 5 6 7 8 5 6 9 10 15 16 11 17 18 12 19 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 36 37 38 39 1.4124 0.9825 1.4904 1.4978 1.4981 1.5796 1.5694 1.5353 1.5352 1.5762 1.5717 1.5242 1.5211 1.1172 1.1045 1.5257 1.1103 1.1134 1.5272 1.1102 1.1083 1.0953 1.0974 1.0954 1.0965 1.0986 1.098 1.1008 1.0952 1.0949 1.0966 1.098 1.0958 1.1039 1.0992 1.1012 1.1008 1.099 1.1068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 5 5 13 5 5 5 6 6 7 5 5 5 6 6 9 2 2 2 3 3 4 1 1 1 3 3 4 3 3 3 11 11 17 3 3 3 12 12 19 4 4 4 21 21 22 4 4 4 24 24 25 7 7 7 28 28 29 8 8 8 31 31 32 2 2 2 34 34 35 2 2 2 37 37 38 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 27 13 14 14 6 7 8 7 8 8 6 9 10 9 10 10 3 4 15 4 15 15 3 4 16 4 16 16 11 17 18 17 18 18 12 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 111.2879 110.3103 110.2511 108.6607 88.8414 114.3544 113.7381 113.6627 114.2908 110.5369 88.8801 113.0102 116.3219 113.0577 112.9896 110.9904 116.8848 116.6655 111.1577 90.1386 110.0669 110.2548 117.8697 116.3245 102.3972 90.673 115.0312 115.2834 114.0875 109.0903 108.9535 110.0772 109.7502 104.4311 115.211 108.606 108.7492 108.8266 109.2282 105.807 112.3592 110.8314 111.3516 107.1895 107.4358 107.4308 110.9337 111.5527 111.3724 108.482 108.1086 106.1977 111.388 111.9484 111.16 107.0384 107.6835 107.3888 111.7244 111.6201 110.903 107.5589 107.2849 107.5293 109.3613 114.8291 108.6977 108.1741 107.0449 108.4576 108.9746 114.9411 108.8479 108.4723 107.0542 108.27 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 27 27 27 13 13 13 14 14 14 5 5 5 14 14 14 5 5 5 13 13 13 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 5 5 5 5 5 5 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 4 16 3 4 15 3 4 15 34 35 36 34 35 36 37 38 39 37 38 39 2 4 15 2 4 15 2 4 15 1 4 16 1 4 16 1 4 16 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 2 3 15 2 3 15 2 3 15 1 3 16 1 3 16 1 3 16 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 49.8453 -56.2033 177.1669 -171.3527 -66.4223 61.1501 68.6337 173.5641 -58.8635 60.4263 -61.3671 176.9731 -178.6059 59.6006 -62.0592 -179.796 58.2381 -63.3682 59.1998 -62.766 175.6276 129.4246 9.1335 -102.5486 13.8623 -106.4287 141.8892 -114.4342 125.2748 13.5927 -129.6832 -9.1602 109.322 -13.4859 107.0371 -134.4807 114.6829 -124.7941 -6.3119 170.0803 46.5322 -66.9018 70.0528 -53.4953 -166.9293 -60.0202 176.4316 62.9976 -48.9208 -171.2543 74.05 51.1137 -71.2198 174.0845 -179.1472 58.5193 -56.1765 -129.5996 -9.1199 102.3879 115.7366 -123.7836 -12.2759 -14.3757 106.104 -142.3882 131.0095 9.1798 -109.083 -114.3707 123.7996 5.5367 12.7499 -109.0798 132.6573 50.6262 170.5216 -69.9493 -48.447 71.4485 -169.0224 -176.6143 -56.7189 62.8103 -159.6354 -38.5699 79.8963 -58.9044 62.1611 -179.3727 69.2997 -169.6348 -51.1687 -47.7659 72.0425 -167.8591 75.2473 -164.9442 -44.8459 -170.3496 -50.5411 69.5572 -63.779 56.7014 176.5812 58.4362 178.9166 -61.2036 173.5056 -66.014 53.8658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 234 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44325 LenC2= 8761 LenP2D= 29376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.09D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00354 0.00396 0.00400 0.00416 0.00428 0.00467 0.00515 0.00734 0.01412 0.01596 0.02419 0.02606 0.02998 0.03101 0.03356 0.03623 0.03869 0.04581 0.04602 0.04792 0.04838 0.05137 0.05347 0.05422 0.05481 0.05497 0.05593 0.05601 0.05608 0.05763 0.06095 0.06226 0.06439 0.06875 0.06917 0.07135 0.07239 0.07871 0.08155 0.08840 0.08947 0.09242 0.10134 0.11689 0.12504 0.12942 0.14171 0.15047 0.15628 0.15940 0.15988 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16032 0.16053 0.16078 0.16095 0.16131 0.16451 0.18293 0.18900 0.19570 0.22032 0.23353 0.24795 0.26343 0.26480 0.27745 0.29103 0.29651 0.29868 0.30061 0.30791 0.31189 0.31906 0.32355 0.32450 0.32698 0.32784 0.32876 0.32891 0.33104 0.33269 0.33526 0.33562 0.33628 0.33669 0.33727 0.33786 0.33946 0.33972 0.34000 0.34045 0.34072 0.34125 0.34176 0.34227 0.34245 0.34330 0.34346 0.35669 0.41278 0.50830 RFO step: Lambda=-8.76591209D-07. 1 2 3 0.00150135 0.00000104 0.00000000 0.00000077 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.75127 1.87143 2.79389 2.80044 2.80315 3.01107 2.99037 2.94418 2.93850 2.99974 2.99605 2.91206 2.92103 2.11681 2.08608 2.92858 2.09168 2.08932 2.92014 2.09437 2.09807 2.09122 2.09145 2.09171 2.09191 2.08473 2.08778 2.08742 2.08661 2.09048 2.09115 2.08779 2.08962 2.07958 2.11774 2.08831 2.08827 2.11753 2.08181 1.90301 1.95365 1.94004 1.91175 1.51204 1.97669 2.05649 1.95933 2.00737 1.92215 1.51383 2.00872 2.03548 1.98138 1.97100 1.92366 2.07094 2.09157 1.91280 1.58881 1.90305 1.86767 2.09526 2.07879 1.79991 1.59712 1.95502 1.94043 2.01187 1.91901 1.89864 1.90708 1.89756 1.81972 2.04629 1.87145 1.90718 1.89034 1.89107 1.84760 1.94366 1.93003 1.94448 1.88083 1.87986 1.88236 1.91683 1.96526 1.93626 1.90995 1.86331 1.86890 1.95259 1.94847 1.92107 1.87866 1.88921 1.87083 1.95726 1.95683 1.91984 1.88101 1.87118 1.87373 1.92682 1.96864 1.90756 1.88695 1.88654 1.88515 1.91170 1.96579 1.92982 1.88566 1.88913 1.87961 0.91769 -1.01803 3.10670 -2.94868 -1.03403 1.13378 1.19043 3.10509 -1.01030 1.06201 -1.05107 3.13485 -3.06113 1.10898 -0.98829 -3.06518 1.11908 -0.98477 1.04999 -1.04893 3.13041 2.45116 0.26539 -1.62663 0.48216 -1.70362 2.68755 -1.79681 2.30060 0.40859 -2.45209 -0.26577 1.71705 -0.46618 1.72015 -2.58022 1.74983 -2.34703 -0.36421 3.09337 0.92870 -1.05394 1.41551 -0.74916 -2.73180 -0.84545 -3.01012 1.29042 -0.62972 -2.75861 1.52965 1.11498 -1.01391 -3.00883 -2.93340 1.22089 -0.77403 -2.43396 -0.26484 1.65996 1.85076 -2.26331 -0.33851 -0.44297 1.72615 -2.63223 2.46613 0.26677 -1.72904 -1.79242 2.29141 0.29560 0.41366 -1.78569 2.50168 0.84763 2.93836 -1.25161 -0.85886 1.23188 -2.95810 -3.08969 -0.99896 1.09426 -2.56547 -0.43234 1.66196 -0.85127 1.28186 -2.90702 1.38527 -2.76479 -0.67048 -0.93837 1.16828 -3.03952 1.23255 -2.94399 -0.86860 -3.07482 -0.96818 1.10721 -0.92435 1.19462 -3.00499 1.19473 -2.96948 -0.88591 -3.09188 -0.97290 1.11067 0.00021 0.00002 0.00006 0.00005 0.00007 -0.00003 0.00004 0.00010 -0.00015 0.00005 0.00008 0.00000 0.00005 0.00004 0.00000 0.00012 -0.00008 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00004 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00005 -0.00008 0.00001 0.00002 0.00004 -0.00011 0.00001 -0.00002 0.00006 -0.00002 -0.00003 0.00005 0.00002 0.00000 -0.00002 -0.00004 0.00005 -0.00002 0.00002 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00015 -0.00004 -0.00002 -0.00005 -0.00007 0.00000 -0.00026 0.00010 0.00003 0.00006 0.00010 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00005 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00004 -0.00002 -0.00004 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00001 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0.00096 0.00097 0.00107 0.00114 0.00115 0.00068 0.00022 0.00005 0.00053 0.00007 -0.00009 0.00050 0.00004 -0.00012 -0.00038 -0.00019 -0.00013 -0.00023 -0.00004 0.00002 0.00000 0.00018 0.00025 0.00029 -0.00021 0.00002 0.00026 -0.00024 -0.00001 0.00013 -0.00037 -0.00014 0.00220 0.00206 0.00182 0.00188 0.00174 0.00150 0.00213 0.00199 0.00175 -0.00004 -0.00019 -0.00002 -0.00011 -0.00026 -0.00009 -0.00016 -0.00031 -0.00014 0.00028 0.00019 0.00039 -0.00022 -0.00032 -0.00012 0.00016 0.00007 0.00027 0.00184 0.00188 0.00197 0.00219 0.00223 0.00232 0.00192 0.00196 0.00205 0.00282 0.00294 0.00308 0.00263 0.00275 0.00289 0.00303 0.00315 0.00329 -0.00024 -0.00051 -0.00080 0.00012 -0.00015 -0.00044 -0.00019 -0.00047 -0.00076 0.00077 0.00071 0.00070 0.00084 0.00078 0.00077 0.00123 0.00118 0.00116 0.00040 0.00003 0.00023 0.00019 0.00020 -0.00002 0.00017 0.00000 -0.00032 0.00003 0.00030 0.00001 0.00006 0.00000 -0.00004 0.00024 -0.00019 -0.00005 -0.00001 -0.00003 0.00005 0.00003 -0.00002 0.00003 -0.00003 -0.00003 -0.00004 -0.00002 0.00003 0.00001 -0.00001 0.00007 0.00001 -0.00005 0.00003 0.00000 0.00000 0.00003 0.00003 -0.00004 0.00000 -0.00049 -0.00020 -0.00010 0.00042 -0.00097 0.00027 0.00003 0.00030 -0.00016 -0.00036 0.00029 0.00013 -0.00008 0.00013 -0.00012 0.00045 -0.00040 0.00017 -0.00013 0.00012 0.00013 0.00002 -0.00007 0.00002 -0.00015 0.00006 0.00042 -0.00005 0.00010 0.00016 -0.00045 -0.00025 -0.00079 0.00038 -0.00026 0.00026 0.00020 0.00034 -0.00015 0.00008 -0.00007 0.00007 0.00003 0.00005 -0.00011 0.00006 0.00011 0.00004 -0.00013 0.00001 0.00040 -0.00024 0.00003 -0.00019 0.00009 -0.00011 0.00002 -0.00008 -0.00004 -0.00003 0.00005 0.00010 0.00025 -0.00008 -0.00028 0.00007 0.00007 -0.00004 -0.00001 -0.00016 0.00019 0.00000 0.00002 -0.00004 -0.00200 -0.00214 -0.00217 -0.00067 -0.00018 -0.00001 -0.00006 0.00044 0.00060 0.00037 0.00015 0.00043 -0.00041 -0.00063 -0.00034 0.00024 0.00035 0.00037 0.00072 0.00083 0.00085 0.00076 0.00015 -0.00002 0.00046 -0.00015 -0.00033 0.00055 -0.00006 -0.00023 -0.00022 -0.00013 -0.00009 0.00022 0.00031 0.00035 0.00091 0.00100 0.00104 0.00073 0.00023 0.00051 0.00053 0.00003 0.00031 0.00001 -0.00048 -0.00021 0.00051 0.00041 -0.00006 -0.00015 -0.00025 -0.00071 0.00051 0.00042 -0.00005 -0.00030 -0.00014 -0.00021 -0.00031 -0.00015 -0.00022 -0.00042 -0.00026 -0.00033 0.00030 0.00012 0.00027 -0.00015 -0.00032 -0.00018 0.00007 -0.00011 0.00004 0.00138 0.00142 0.00149 0.00168 0.00173 0.00180 0.00158 0.00162 0.00169 0.00138 0.00140 0.00153 0.00128 0.00130 0.00144 0.00150 0.00152 0.00165 0.00091 0.00079 0.00051 0.00129 0.00116 0.00089 0.00084 0.00071 0.00044 -0.00132 -0.00140 -0.00136 -0.00117 -0.00126 -0.00122 -0.00054 -0.00062 -0.00058 2.75168 1.87147 2.79412 2.80063 2.80335 3.01105 2.99053 2.94418 2.93818 2.99977 2.99635 2.91207 2.92109 2.11681 2.08604 2.92882 2.09149 2.08927 2.92013 2.09434 2.09812 2.09126 2.09143 2.09174 2.09188 2.08469 2.08774 2.08740 2.08664 2.09049 2.09114 2.08787 2.08963 2.07953 2.11777 2.08831 2.08827 2.11756 2.08185 1.90296 1.95365 1.93955 1.91155 1.51194 1.97711 2.05552 1.95960 2.00740 1.92245 1.51367 2.00836 2.03577 1.98151 1.97092 1.92378 2.07081 2.09202 1.91240 1.58898 1.90291 1.86780 2.09538 2.07882 1.79984 1.59714 1.95488 1.94048 2.01229 1.91896 1.89874 1.90725 1.89710 1.81947 2.04550 1.87183 1.90692 1.89059 1.89127 1.84795 1.94351 1.93011 1.94441 1.88090 1.87988 1.88242 1.91672 1.96532 1.93637 1.91000 1.86318 1.86891 1.95299 1.94823 1.92110 1.87847 1.88930 1.87071 1.95728 1.95675 1.91979 1.88098 1.87123 1.87383 1.92707 1.96856 1.90728 1.88702 1.88661 1.88511 1.91169 1.96563 1.93001 1.88567 1.88915 1.87957 0.91569 -1.02018 3.10453 -2.94935 -1.03420 1.13377 1.19038 3.10552 -1.00969 1.06238 -1.05092 3.13528 -3.06154 1.10835 -0.98864 -3.06495 1.11943 -0.98440 1.05071 -1.04810 3.13126 2.45192 0.26554 -1.62666 0.48262 -1.70377 2.68722 -1.79626 2.30055 0.40835 -2.45232 -0.26590 1.71696 -0.46596 1.72046 -2.57987 1.75074 -2.34602 -0.36316 3.09410 0.92893 -1.05344 1.41604 -0.74913 -2.73149 -0.84544 -3.01060 1.29021 -0.62922 -2.75820 1.52960 1.11483 -1.01415 -3.00954 -2.93289 1.22132 -0.77408 -2.43426 -0.26498 1.65975 1.85045 -2.26346 -0.33873 -0.44339 1.72589 -2.63256 2.46643 0.26689 -1.72877 -1.79256 2.29109 0.29542 0.41373 -1.78580 2.50172 0.84901 2.93979 -1.25012 -0.85717 1.23360 -2.95630 -3.08811 -0.99733 1.09595 -2.56410 -0.43095 1.66349 -0.84999 1.28316 -2.90558 1.38676 -2.76327 -0.66883 -0.93746 1.16906 -3.03901 1.23384 -2.94282 -0.86771 -3.07399 -0.96746 1.10765 -0.92567 1.19322 -3.00636 1.19356 -2.97073 -0.88712 -3.09241 -0.97353 1.11009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000256 0.000042 0.008472 0.001502 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.217837e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 3 3 3 4 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 27 5 13 14 5 6 7 8 5 6 9 10 15 16 11 17 18 12 19 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 36 37 38 39 1.4559 0.9903 1.4785 1.4819 1.4834 1.5934 1.5824 1.558 1.555 1.5874 1.5854 1.541 1.5457 1.1202 1.1039 1.5497 1.1069 1.1056 1.5453 1.1083 1.1103 1.1066 1.1067 1.1069 1.107 1.1032 1.1048 1.1046 1.1042 1.1062 1.1066 1.1048 1.1058 1.1005 1.1207 1.1051 1.1051 1.1205 1.1016 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 5 5 13 5 5 5 6 6 7 5 5 5 6 6 9 2 2 2 3 3 4 1 1 1 3 3 4 3 3 3 11 11 17 3 3 3 12 12 19 4 4 4 21 21 22 4 4 4 24 24 25 7 7 7 28 28 29 8 8 8 31 31 32 2 2 2 34 34 35 2 2 2 37 37 38 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 27 13 14 14 6 7 8 7 8 8 6 9 10 9 10 10 3 4 15 4 15 15 3 4 16 4 16 16 11 17 18 17 18 18 12 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 109.0342 111.9356 111.1564 109.5351 86.6338 113.256 117.828 112.2611 115.0137 110.131 86.7362 115.0911 116.6244 113.525 112.9301 110.2174 118.6559 119.8383 109.5952 91.032 109.0365 107.0099 120.0495 119.1061 103.1272 91.5085 112.0147 111.1782 115.2715 109.9512 108.7841 109.2678 108.7219 104.2623 117.244 107.2263 109.2733 108.3083 108.3502 105.8599 111.3634 110.5825 111.4104 107.7634 107.7079 107.8516 109.8263 112.6011 110.9393 109.4323 106.7598 107.0801 111.8752 111.639 110.0694 107.6393 108.2436 107.1906 112.1425 112.118 109.9986 107.7741 107.2107 107.3568 110.3988 112.7947 109.2952 108.114 108.091 108.0112 109.5323 112.6317 110.5707 108.0406 108.2389 107.6934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 27 27 27 13 13 13 14 14 14 5 5 5 14 14 14 5 5 5 13 13 13 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 6 6 5 5 5 5 5 5 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 4 16 3 4 15 3 4 15 34 35 36 34 35 36 37 38 39 37 38 39 2 4 15 2 4 15 2 4 15 1 4 16 1 4 16 1 4 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-158.4108 -38.4157 -53.7646 66.9373 -174.1517 70.6201 -168.678 -49.767 -176.1744 -55.4725 63.4386 -52.9615 68.4467 -172.1735 68.4532 -170.1385 -50.7587 -177.1515 -55.7433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 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0.87569 0.79246 0.15078 0.13412 0.18366 1.17426 0.81412 0.72146 0.64373 0.88495 0.90658 0.87886 0.08287 0.21743 0.13505 1.17426 0.81415 0.72308 0.64084 0.90863 0.89958 0.86479 0.19991 0.19818 0.06653 1.17422 0.81419 0.72636 0.71337 0.92000 0.91353 0.89539 0.24587 0.22431 0.18278 1.17419 0.81424 0.72256 0.72021 0.91173 0.92842 0.89356 0.23515 0.23298 0.18275 1.17419 0.81431 0.72024 0.70027 0.87543 0.94040 0.91481 0.14448 0.24847 0.22820 1.17421 0.81430 0.72358 0.69099 0.92362 0.91684 0.88391 0.21656 0.21549 0.15660 1.17428 0.81423 0.73353 0.69707 0.80551 0.94402 0.93098 0.11366 0.21589 0.20919 1.17429 0.81423 0.73369 0.69451 0.94895 0.79519 0.93505 0.21827 0.10301 0.21288 0.51703 0.28395 0.52086 0.23304 0.51445 0.27806 0.51598 0.28974 0.51425 0.26534 0.51537 0.28574 0.51751 0.25463 0.51372 0.26425 0.51575 0.26643 0.51170 0.24686 0.51320 0.25778 0.51635 0.27268 0.49170 0.15978 0.50877 0.23280 0.51700 0.26312 0.51559 0.26968 0.51602 0.26937 0.51644 0.27176 0.51436 0.26378 0.51642 0.25514 0.51607 0.28702 0.51480 0.26204 0.51486 0.26291 0.51603 0.28601 0.51638 0.26409 1.4705 1.5051 0.7578 2.2365 -90.9073 -92.0450 -88.8971 -3.0389 -1.0466 -0.5277 -0.2908 -1.4286 1.7194 -3.0389 -1.0466 -0.5277 12.3333 6.8560 3.1313 10.1792 7.3458 11.0114 -5.7715 -5.1432 7.7331 4.9383 -1614.6502 -1233.5242 -935.9603 19.6641 -61.5425 14.1398 -3.4878 -24.2965 31.0717 -484.3440 -438.7084 -366.8645 -6.5354 -31.3786 9.4025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:11,12,9,10,13,14,7,8,5,6,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:39ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3s4;s3;s3;s4;s4;s7;s8;s2;s2;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.600593 0.000000 2.632700 2.642755 0.000000 2.622770 2.653508 2.269322 0.000000 3.482927 1.478464 1.593389 1.587396 0.000000 1.455912 3.495790 1.582434 1.585443 2.178734 0.000000 2.973315 2.992230 1.557995 3.189739 2.631845 2.607564 0.000000 3.608488 3.680262 1.554986 3.582306 2.696319 2.646316 2.552044 0.000000 3.586823 3.666185 3.532097 1.540994 2.639910 2.615084 4.679783 4.520645 0.000000 2.952039 3.073521 3.234097 1.545744 2.666151 2.610090 3.485627 4.746822 2.531864 0.000000 3.225394 4.527256 2.624989 4.412211 4.039886 3.379493 1.549740 2.994928 5.835023 4.678363 0.000000 4.463211 4.224024 2.646852 3.976617 3.127484 3.286793 3.973911 1.545271 4.410611 5.407274 4.523439 0.000000 5.522224 1.481930 3.928872 3.132539 2.453348 4.413634 4.387199 4.970659 3.639629 3.328973 5.935986 5.222221 0.000000 5.598501 1.483362 3.185826 3.934130 2.443207 4.444185 3.430595 3.664214 4.873981 4.517894 4.785995 4.132252 2.422106 0.000000 4.139405 2.133418 2.226657 2.194298 1.120167 2.699037 3.538297 2.747198 2.621525 3.527324 4.817881 2.584171 2.751822 2.680477 0.000000 2.017007 4.223685 2.243281 2.235355 2.769862 1.103907 3.509185 2.716661 2.651384 3.482386 4.083123 2.891321 5.041568 5.039395 2.865315 0.000000 2.830263 3.007531 2.197582 2.971673 2.824806 2.724468 1.106869 3.511559 4.509949 2.771058 2.181498 4.820848 4.197967 3.798529 3.894321 3.788193 0.000000 4.056214 2.725411 2.181530 3.808820 2.862149 3.517098 1.105619 2.894815 5.266947 4.069568 2.173481 4.247702 4.163508 2.767006 3.702194 4.373445 1.746578 0.000000 3.402760 4.626013 2.160335 4.135727 3.574168 2.843692 2.837658 1.108295 5.073037 5.204174 2.704950 2.166138 5.939624 4.693897 3.713754 2.791583 3.784241 3.392170 0.000000 4.479917 3.752476 2.188685 4.340780 3.172725 3.584004 2.661898 1.110253 5.377887 5.365381 3.032369 2.168128 5.121935 3.331056 3.263805 3.799438 3.729520 2.592102 1.770177 0.000000 3.941080 4.025040 3.596560 2.200388 2.831606 2.803292 4.979259 4.215532 1.106627 3.506250 6.045461 3.756604 4.105734 4.983540 2.399305 2.441402 5.044168 5.541165 4.772544 5.117790 0.000000 3.521943 4.621854 4.210946 2.190594 3.582551 2.958657 5.248094 5.220992 1.106747 2.761051 6.243207 5.164088 4.588476 5.895770 3.668398 2.903349 4.961913 5.973745 5.591260 6.160776 1.787967 0.000000 4.559045 3.645752 4.239853 2.201178 3.008970 3.572998 5.290779 5.265140 1.106887 2.818020 6.591137 5.094918 3.172934 4.866662 2.925246 3.712300 5.040129 5.713886 5.949079 5.999825 1.787448 1.789181 0.000000 2.577377 4.122410 3.754914 2.185287 3.536551 2.767375 3.921891 5.215051 2.939526 1.106992 4.826197 5.917756 4.431373 5.528114 4.353300 3.554587 3.146188 4.690506 5.463409 5.934071 3.903328 2.749824 3.407267 0.000000 3.255663 2.765249 3.158644 2.217443 2.759475 3.002765 2.938458 4.710016 3.482600 1.103191 4.168829 5.608877 3.245914 4.112242 3.802748 4.035003 2.045275 3.366913 5.181749 5.131386 4.362560 3.836793 3.707149 1.804175 0.000000 3.989970 3.354088 4.139064 2.197850 3.221482 3.559827 4.450521 5.612657 2.633229 1.104806 5.727246 6.107864 3.104039 4.835512 3.923087 4.301942 3.723446 4.884057 6.170818 6.196634 3.704324 2.837459 2.484626 1.775208 1.775831 0.000000 0.990320 4.444209 2.793872 2.817179 3.598333 2.010189 2.628150 3.975695 4.013484 2.678278 2.899819 5.040427 5.388406 5.479211 4.457771 2.857115 2.190187 3.682069 3.838724 4.672671 4.547792 3.995535 4.847538 2.280920 2.700934 3.752910 0.000000 2.570853 5.099471 2.868185 4.376084 4.349301 3.103580 2.213030 3.239076 5.681897 4.660593 1.104614 4.639287 6.429530 5.551870 5.079125 3.678260 2.616211 3.107075 2.674316 3.589371 5.877734 5.914723 6.557778 4.576654 4.348747 5.759149 2.381491 0.000000 3.993179 4.933851 2.963197 5.056957 4.436658 3.946079 2.209742 2.747250 6.399529 5.550517 1.104188 4.232295 6.400910 4.889571 5.028900 4.450999 3.104956 2.505187 2.345491 2.526701 6.440604 6.891395 7.165768 5.777382 5.081600 6.578632 3.856255 1.782862 0.000000 3.940279 5.058055 3.564899 5.148422 4.818418 4.276904 2.191359 4.047546 6.633807 5.124304 1.106235 5.588686 6.425402 5.298865 5.696037 5.075331 2.456445 2.533926 3.789624 3.938346 6.960345 7.003360 7.322405 5.224489 4.438769 6.132083 3.385233 1.791372 1.779048 0.000000 4.116850 4.556145 2.899329 3.666043 3.243222 2.965185 4.378764 2.213918 3.799198 5.170110 4.942786 1.106590 5.385371 4.772673 2.637486 2.255132 5.064939 4.855089 2.589203 3.108615 3.013814 4.419709 4.581977 5.558737 5.578921 5.832894 4.849547 4.838908 4.821310 6.035290 0.000000 5.133224 3.818897 3.010751 4.070866 2.968430 3.799542 4.321133 2.212256 4.394789 5.496432 5.132585 1.104813 4.647878 3.543780 2.175776 3.534453 5.107751 4.376825 3.100007 2.506696 3.731087 5.302851 4.858077 6.173722 5.677293 6.042025 5.623360 5.407247 4.874620 6.133113 1.786497 0.000000 5.247952 5.228514 3.575200 5.055134 4.209378 4.223952 4.736498 2.186178 5.447966 6.472350 5.015678 1.105780 6.253227 4.946850 3.658689 3.731147 5.677030 4.960398 2.442073 2.526689 4.717210 6.143728 6.148376 6.930664 6.643390 7.202465 5.856326 5.108356 4.508317 6.069986 1.780846 1.781086 0.000000 5.222844 2.131663 4.164724 2.792694 2.722567 4.273073 4.604415 5.405458 3.162470 2.642213 6.126722 5.697728 1.100466 3.386672 3.156029 4.935939 4.190856 4.593572 6.269345 5.725067 3.874844 3.945989 2.585099 3.694417 2.747924 2.147749 5.058158 6.478261 6.742414 6.585063 5.676795 5.260344 6.780185 0.000000 6.014911 2.176886 4.322461 3.495310 2.762944 4.756175 5.075387 5.123717 3.603746 4.029711 6.594442 5.038475 1.120659 2.748261 2.589597 5.163797 5.042913 4.876917 6.149328 5.314584 3.826015 4.627050 3.015625 5.090863 4.161877 3.755972 6.046679 7.042204 6.946044 7.203463 5.146623 4.306451 6.027331 1.798265 0.000000 6.405803 2.121230 4.748388 4.144781 3.403902 5.378336 4.943575 5.755546 4.712921 4.100149 6.472391 6.093398 1.105088 2.632126 3.745462 6.075244 4.704656 4.519451 6.736471 5.736247 5.206235 5.619137 4.176983 5.191482 3.803023 3.790533 6.153915 7.083886 6.923730 6.820611 6.368321 5.460493 7.075938 1.785361 1.800819 0.000000 6.449008 2.125472 4.151310 4.764641 3.397710 5.390638 4.102491 4.686832 5.711306 5.082830 5.421020 5.214307 2.665058 1.105065 3.709985 6.067505 4.323830 3.268883 5.674883 4.236341 5.924132 6.713998 5.566099 6.120772 4.530003 5.272492 6.204647 6.279332 5.550715 5.749387 5.876695 4.593306 5.981775 3.653504 3.108548 2.392786 0.000000 6.125759 2.176058 3.650134 4.296142 2.778367 4.822976 4.246684 3.818366 4.939112 5.130598 5.542712 3.857418 2.718208 1.120549 2.537348 5.202469 4.714994 3.691096 4.915092 3.522415 4.837182 6.024168 4.868768 6.146981 4.920636 5.367657 6.164417 6.233586 5.519796 6.177566 4.501401 3.026464 4.600464 3.750763 2.566490 3.016336 1.801046 0.000000 5.346093 2.135964 2.816428 4.187297 2.677930 4.299940 2.855437 3.030132 5.296661 4.828337 4.000061 3.759428 3.390131 1.101648 2.998730 4.891305 3.478964 2.068348 3.974589 2.463048 5.338978 6.260285 5.496902 5.723331 4.340608 5.357008 5.222202 4.850389 3.946797 4.520991 4.556826 3.372763 4.448391 4.240276 3.760151 3.649095 1.787969 1.794328 0.000000 0.7176251 0.6078353 0.5080602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44325 LenC2= 8728 LenP2D= 29167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.08D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 188 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -600.978447931495 -601.098172763903 -0.119724832408 -601.356931988022 -0.258759224119 -601.357960554898 -0.001028566876 -601.361420726234 -0.003460171336 -601.361497805366 -0.000077079133 -601.361505576781 -0.000007771414 -601.361724187533 -0.000218610753 -601.361724728861 -0.000000541327 -601.361724737969 -0.000000009108 -601.361724852902 -0.000000114933 -601.361724856401 -0.000000003499 -601.361724856523 -0.000000000122 -601.361724856545 -0.000000000022 -601.361724856557 -0.000000000013 -601.361724857 15 5.987422993069e+02 -3.537267619451e+03 1.267729444041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242633. IVT= 129208 IEndB= 129208 NGot= 939524096 MDV= 774765304 LenX= 774765304 LenY= 774728763 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.78556019e-01 5.92151085e-01 2.98148571e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016077889 -0.019105368 -0.018722954 0.004806995 0.005411429 0.016002048 -0.000168538 0.007345773 0.008702505 0.001382282 -0.000827869 0.013896945 0.003977575 0.002977710 -0.011029280 0.004640922 0.003963204 0.005850448 0.008485953 0.001095452 -0.006277838 -0.008213026 0.005267496 -0.002266511 0.001896501 -0.005488376 0.000770406 0.000798236 0.000660121 -0.006959685 -0.008775263 -0.002931812 -0.001250687 -0.001428089 0.000198715 0.005010459 -0.003884937 -0.004843808 -0.015227089 -0.004998287 -0.003791941 -0.016124240 0.004494107 0.000226468 -0.002360431 0.005007598 0.002447027 0.002437083 0.000074625 0.001608927 0.000037720 -0.005175573 -0.006629374 -0.003109733 0.001109111 -0.000090460 0.001328422 0.000536152 0.001581041 0.000310282 -0.003849276 0.002882370 0.005185971 -0.001175901 -0.006313450 -0.001278547 0.007673415 0.000896514 0.001557138 -0.002075405 -0.005385051 -0.000343041 0.000510424 0.002934405 -0.004161862 0.001950591 -0.003488403 -0.000298445 0.003002938 0.001595982 -0.003786680 -0.000692605 -0.001093478 -0.000300477 -0.003778480 0.004742717 0.002571626 -0.000295634 0.003174109 -0.006731460 -0.001819982 -0.004991311 0.001207465 0.002313052 0.000797550 0.003622317 -0.003614382 0.002999432 0.004027801 0.000879866 0.004193916 0.002355035 -0.000448693 0.002927506 0.011112452 0.001756551 0.002556437 -0.000845178 0.002984224 0.001191743 -0.000926369 0.001970442 -0.000302604 0.011443716 0.006220401 0.001607261 0.004570671 0.019105368 0.005682074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -601.374058558184 -601.374168571663 -0.000110013479 -601.374495722445 -0.000327150782 -601.374495854780 -0.000000132335 -601.374496672792 -0.000000818012 -601.374496713284 -0.000000040492 -601.374496726787 -0.000000013503 -601.374496727141 -0.000000000354 -601.374496727207 -0.000000000066 -601.374496727176 0.000000000031 -601.374496727 10 5.981674070318e+02 -3.507067784828e+03 1.252962589397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242633. IVT= 129208 IEndB= 129208 NGot= 939524096 MDV= 774765304 LenX= 774765304 LenY= 774728763 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753685 -13.988602 -9.934311 -9.916216 -9.908330 -9.906713 -9.905716 -9.902651 -9.888561 -9.887323 -9.881545 -9.879634 -9.878859 -9.875559 -0.922757 -0.836426 -0.762207 -0.707597 -0.670995 -0.648657 -0.630717 -0.614224 -0.601062 -0.576436 -0.547839 -0.535859 -0.485761 -0.476195 -0.430086 -0.419813 -0.414606 -0.403387 -0.398938 -0.385855 -0.379991 -0.370099 -0.364254 -0.359174 -0.350229 -0.340956 -0.336038 -0.328972 -0.324006 -0.321551 -0.317675 -0.314509 -0.309597 -0.302826 -0.292265 -0.286301 -0.280241 -0.267619 -0.245189 -0.237094 -0.201226 -0.161173 0.033087 0.064926 0.079657 0.082460 0.092756 0.098366 0.102759 0.107023 0.111847 0.117270 0.125987 0.127034 0.133050 0.134552 0.141541 0.147801 0.152022 0.153450 0.158644 0.161416 0.170347 0.178922 0.181769 0.181851 0.187256 0.191123 0.195220 0.197998 0.204375 0.211654 0.217038 0.225553 0.233292 0.234758 0.242395 0.251049 0.260589 0.262535 0.269426 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2.006459 2.046181 1.847517 1.914340 2.088009 2.121501 2.154615 2.165092 2.328552 2.695125 2.552988 2.672580 2.801141 2.839918 2.925536 3.045559 2.889260 3.004829 2.911630 2.921266 2.949823 2.627639 2.810454 2.829615 2.781282 2.755212 2.688332 2.785814 2.633378 2.643924 2.683904 2.737763 2.686690 2.723294 2.722423 2.821097 2.739109 2.646043 2.719378 2.883692 2.875535 2.682426 2.883943 2.662886 2.880627 2.700484 2.792906 2.961822 2.958223 3.989481 3.943522 4.635367 57.415256 57.410972 57.391009 57.398448 57.405381 57.401131 57.400288 57.401749 57.389457 57.389147 57.384730 57.384013 80.071006 105.846552 5.981674070318D+02 PT2913.300S Sun Nov 5 10:54:40 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.430389 -0.136629 0.457435 0.417506 -0.238120 -0.342826 -0.459323 -0.489958 -0.810015 -0.815782 -0.760800 -0.716090 -0.638355 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34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13234 0.85945 0.94445 0.92079 1.23266 1.22908 0.97933 0.46985 0.46952 0.20147 1.15943 0.83082 0.83250 0.78276 0.89793 0.89199 1.20962 0.06000 0.05401 0.39904 1.17442 0.81386 0.72391 0.52100 0.84282 0.84918 0.86246 -0.06787 -0.01480 -0.12330 1.17441 0.81391 0.72604 0.48632 0.85235 0.84470 0.85975 0.01537 -0.02509 -0.11803 1.17442 0.81388 0.72195 0.69004 0.83330 0.83811 0.89573 0.03299 0.02884 0.19805 1.17451 0.81388 0.73564 0.63229 0.84613 0.84981 0.82647 0.11831 0.11113 0.20084 1.17429 0.81414 0.72167 0.64588 0.87415 0.91501 0.86743 0.08665 0.24067 0.13050 1.17429 0.81419 0.72256 0.65430 0.90034 0.90345 0.85564 0.18576 0.20277 0.05843 1.17426 0.81423 0.72596 0.71395 0.91037 0.90559 0.89003 0.24203 0.21861 0.19391 1.17422 0.81428 0.72056 0.72918 0.90921 0.92558 0.88124 0.24331 0.23385 0.17951 1.17423 0.81434 0.72037 0.70456 0.86991 0.92695 0.91026 0.14489 0.24804 0.21688 1.17425 0.81431 0.72234 0.70037 0.91745 0.91480 0.87101 0.23328 0.23086 0.15087 1.17429 0.81427 0.73326 0.69961 0.80610 0.94403 0.92577 0.10682 0.21947 0.20999 1.17430 0.81426 0.73355 0.69484 0.94808 0.80753 0.91809 0.22407 0.10710 0.20821 0.51582 0.27041 0.52016 0.24582 0.51786 0.28521 0.51564 0.25921 0.51446 0.26137 0.51494 0.28790 0.51208 0.27648 0.50942 0.26653 0.51137 0.27173 0.50846 0.26565 0.51070 0.24506 0.51255 0.27350 0.48967 0.16566 0.50954 0.25258 0.51366 0.26048 0.51098 0.27937 0.51151 0.27801 0.51251 0.27270 0.51072 0.26993 0.51697 0.24297 0.50847 0.30643 0.51325 0.26891 0.51325 0.26410 0.50846 0.30604 0.51665 0.25446 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.438933 -0.118113 0.418327 0.370266 -0.227301 -0.309029 -0.470399 -0.471730 -0.788952 -0.810941 -0.730429 -0.729528 -0.633606 -0.630041 0.213763 0.234014 0.196926 0.225155 0.224172 0.197160 0.211437 0.224059 0.216893 0.225892 0.244234 0.213955 0.344668 0.237880 0.225860 0.209653 0.210483 0.214792 0.219346 0.240067 0.185106 0.217840 0.222653 0.185508 0.228894 0.00000 5.81815766e-01 6.10051213e-01 1.69804093e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4788 1.5506 0.4316 2.1858 -91.2688 -92.5972 -88.2100 -3.9629 0.0053 0.6410 -0.5768 -1.9052 2.4820 -3.9629 0.0053 0.6410 13.8793 13.8764 0.7680 12.9345 11.1199 7.6708 -8.9918 -8.1739 4.3063 3.1116 -1666.8864 -1315.2812 -944.4823 22.4182 -81.9356 16.2666 -50.4752 -41.3174 -23.8121 -507.6477 -442.4508 -372.2509 -16.5905 -31.9090 18.6542 0 -601.3744967 4.073E-9 4.139E-5 -0.4288436,-1.4164575,1.8453011,-2.9462991,0.0039558,0.4765369 C01 [X(C12H25N1O1)] 0.5818158 0.6100512 0.1698041 @ -0.000064803 -0.000187133 -0.000118985 0.000063915 0.000023220 -0.000029632 -0.000032127 0.000073917 0.000023803 0.000065898 -0.000037266 0.000049395 -0.000092790 -0.000087294 0.000075368 0.000043465 0.000102686 0.000082520 0.000056809 -0.000025841 0.000041315 -0.000029965 0.000004549 -0.000024864 0.000016765 -0.000007666 -0.000001933 -0.000002248 -0.000002812 -0.000042774 -0.000020774 -0.000012963 -0.000112069 0.000059195 -0.000094566 -0.000020848 0.000053505 -0.000072262 0.000022280 -0.000048509 0.000040929 0.000027265 -0.000015717 0.000032981 0.000038401 -0.000010004 0.000022294 -0.000008044 -0.000017271 0.000089193 0.000025843 -0.000004059 -0.000009601 -0.000031851 0.000019602 -0.000010119 0.000015136 0.000034927 0.000006641 -0.000027792 -0.000030472 0.000000100 0.000007370 0.000005512 -0.000004395 -0.000016594 0.000010398 0.000011968 0.000004423 0.000006471 0.000008322 -0.000000780 0.000036222 -0.000010321 0.000005122 -0.000011627 -0.000022796 -0.000013472 -0.000023387 0.000052059 -0.000029281 -0.000025614 0.000033564 -0.000005163 -0.000004596 0.000021912 -0.000012779 0.000000022 0.000016746 -0.000015560 -0.000015859 -0.000011892 -0.000012693 0.000039705 -0.000011533 -0.000007470 -0.000024211 0.000004549 -0.000010233 0.000014239 0.000024737 0.000026679 -0.000011294 0.000006978 0.000024896 -0.000013498 0.000023528 0.000014331 0.000004133 0.000006960 0.000013713 -0.000006025 -0.000019631 0.000023991 -0.000025934 0.000020259 0.000020966 174.13449999999995 AuxInfo=1/0/N:11,12,9,10,13,14,7,8,5,6,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:39ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3s4;s3;s3;s4;s4;s7;s8;s2;s2;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000200279 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:11,12,9,10,13,14,7,8,5,6,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:39ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3s4;s3;s3;s4;s4;s7;s8;s2;s2;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31917.inp" -scrdir="/scratch/" chk=000200279-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000200279 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000569 0.000098 0.094977 0.017579 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.680416e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1054.5632918078 190 436 190 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:11,12,9,10,13,14,7,8,5,6,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:39ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3s4;s3;s3;s4;s4;s7;s8;s2;s2;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.600593 0.000000 2.632700 2.642755 0.000000 2.622769 2.653509 2.269321 0.000000 3.482927 1.478465 1.593389 1.587395 0.000000 1.455911 3.495791 1.582435 1.585443 2.178734 0.000000 2.973315 2.992231 1.557995 3.189739 2.631846 2.607564 0.000000 3.608488 3.680263 1.554986 3.582306 2.696319 2.646316 2.552044 0.000000 3.586822 3.666185 3.532097 1.540994 2.639909 2.615084 4.679783 4.520645 0.000000 2.952038 3.073521 3.234096 1.545744 2.666150 2.610090 3.485627 4.746822 2.531864 0.000000 3.225394 4.527256 2.624989 4.412211 4.039886 3.379493 1.549740 2.994927 5.835023 4.678363 0.000000 4.463211 4.224024 2.646852 3.976617 3.127484 3.286794 3.973911 1.545271 4.410611 5.407274 4.523438 0.000000 5.522224 1.481930 3.928872 3.132539 2.453349 4.413635 4.387200 4.970659 3.639629 3.328973 5.935986 5.222221 0.000000 5.598501 1.483362 3.185825 3.934130 2.443208 4.444186 3.430596 3.664215 4.873981 4.517893 4.785995 4.132252 2.422106 0.000000 4.139405 2.133418 2.226657 2.194298 1.120166 2.699038 3.538298 2.747198 2.621524 3.527324 4.817881 2.584172 2.751821 2.680476 0.000000 2.017007 4.223685 2.243281 2.235356 2.769862 1.103907 3.509185 2.716660 2.651384 3.482386 4.083122 2.891321 5.041568 5.039395 2.865315 0.000000 2.830264 3.007531 2.197582 2.971673 2.824806 2.724468 1.106869 3.511559 4.509949 2.771057 2.181499 4.820847 4.197967 3.798528 3.894321 3.788193 0.000000 4.056214 2.725412 2.181531 3.808820 2.862150 3.517099 1.105620 2.894816 5.266947 4.069568 2.173481 4.247702 4.163509 2.767006 3.702194 4.373445 1.746578 0.000000 3.402761 4.626014 2.160336 4.135727 3.574168 2.843693 2.837659 1.108295 5.073037 5.204174 2.704950 2.166137 5.939624 4.693898 3.713754 2.791583 3.784241 3.392171 0.000000 4.479917 3.752476 2.188685 4.340779 3.172725 3.584004 2.661898 1.110253 5.377887 5.365381 3.032368 2.168127 5.121935 3.331056 3.263805 3.799437 3.729519 2.592102 1.770177 0.000000 3.941080 4.025039 3.596559 2.200388 2.831605 2.803292 4.979259 4.215532 1.106627 3.506250 6.045460 3.756604 4.105733 4.983540 2.399304 2.441402 5.044167 5.541165 4.772544 5.117789 0.000000 3.521942 4.621854 4.210946 2.190594 3.582551 2.958657 5.248094 5.220992 1.106747 2.761051 6.243207 5.164089 4.588475 5.895770 3.668397 2.903350 4.961913 5.973745 5.591260 6.160776 1.787968 0.000000 4.559046 3.645753 4.239853 2.201179 3.008970 3.572998 5.290780 5.265140 1.106888 2.818021 6.591137 5.094918 3.172934 4.866663 2.925247 3.712301 5.040129 5.713887 5.949080 5.999825 1.787448 1.789181 0.000000 2.577377 4.122410 3.754914 2.185287 3.536551 2.767374 3.921891 5.215051 2.939525 1.106992 4.826197 5.917756 4.431373 5.528114 4.353299 3.554587 3.146188 4.690506 5.463409 5.934070 3.903328 2.749824 3.407267 0.000000 3.255663 2.765249 3.158644 2.217444 2.759475 3.002765 2.938458 4.710016 3.482600 1.103191 4.168828 5.608877 3.245914 4.112242 3.802747 4.035003 2.045275 3.366913 5.181750 5.131385 4.362560 3.836793 3.707149 1.804175 0.000000 3.989970 3.354089 4.139064 2.197851 3.221483 3.559827 4.450521 5.612658 2.633229 1.104807 5.727247 6.107865 3.104039 4.835513 3.923087 4.301943 3.723447 4.884058 6.170818 6.196635 3.704324 2.837459 2.484626 1.775208 1.775832 0.000000 0.990321 4.444210 2.793873 2.817179 3.598333 2.010189 2.628150 3.975695 4.013484 2.678278 2.899819 5.040428 5.388406 5.479211 4.457771 2.857116 2.190188 3.682069 3.838724 4.672671 4.547792 3.995535 4.847538 2.280920 2.700934 3.752910 0.000000 2.570854 5.099471 2.868185 4.376084 4.349301 3.103580 2.213030 3.239076 5.681897 4.660593 1.104614 4.639286 6.429530 5.551870 5.079124 3.678260 2.616212 3.107074 2.674316 3.589370 5.877734 5.914723 6.557779 4.576654 4.348747 5.759149 2.381492 0.000000 3.993180 4.933852 2.963198 5.056957 4.436659 3.946080 2.209743 2.747250 6.399529 5.550517 1.104188 4.232295 6.400910 4.889571 5.028901 4.450999 3.104956 2.505187 2.345492 2.526701 6.440604 6.891395 7.165769 5.777382 5.081601 6.578633 3.856256 1.782862 0.000000 3.940279 5.058055 3.564899 5.148422 4.818419 4.276904 2.191358 4.047546 6.633807 5.124303 1.106235 5.588685 6.425402 5.298865 5.696037 5.075331 2.456445 2.533925 3.789624 3.938346 6.960345 7.003360 7.322406 5.224489 4.438768 6.132084 3.385234 1.791373 1.779048 0.000000 4.116850 4.556146 2.899329 3.666043 3.243222 2.965185 4.378764 2.213917 3.799198 5.170111 4.942786 1.106591 5.385371 4.772673 2.637487 2.255131 5.064939 4.855089 2.589203 3.108615 3.013814 4.419709 4.581978 5.558737 5.578921 5.832894 4.849547 4.838908 4.821310 6.035290 0.000000 5.133224 3.818898 3.010751 4.070866 2.968430 3.799543 4.321134 2.212256 4.394789 5.496432 5.132584 1.104813 4.647879 3.543780 2.175777 3.534452 5.107751 4.376826 3.100007 2.506697 3.731087 5.302851 4.858078 6.173722 5.677293 6.042026 5.623361 5.407247 4.874621 6.133113 1.786497 0.000000 5.247951 5.228514 3.575200 5.055133 4.209377 4.223951 4.736498 2.186177 5.447965 6.472349 5.015677 1.105780 6.253227 4.946850 3.658689 3.731146 5.677029 4.960398 2.442072 2.526688 4.717209 6.143728 6.148376 6.930664 6.643390 7.202465 5.856326 5.108355 4.508317 6.069986 1.780846 1.781086 0.000000 5.222843 2.131663 4.164724 2.792694 2.722567 4.273073 4.604415 5.405458 3.162469 2.642213 6.126722 5.697728 1.100465 3.386672 3.156028 4.935939 4.190855 4.593572 6.269345 5.725067 3.874843 3.945988 2.585099 3.694417 2.747924 2.147749 5.058158 6.478261 6.742414 6.585062 5.676795 5.260344 6.780185 0.000000 6.014911 2.176886 4.322461 3.495310 2.762944 4.756175 5.075388 5.123718 3.603746 4.029711 6.594442 5.038475 1.120659 2.748262 2.589597 5.163797 5.042912 4.876917 6.149328 5.314585 3.826015 4.627049 3.015625 5.090863 4.161877 3.755972 6.046679 7.042203 6.946045 7.203463 5.146623 4.306451 6.027331 1.798265 0.000000 6.405802 2.121229 4.748387 4.144781 3.403902 5.378336 4.943575 5.755546 4.712921 4.100148 6.472391 6.093398 1.105088 2.632126 3.745461 6.075244 4.704656 4.519451 6.736471 5.736247 5.206234 5.619137 4.176983 5.191482 3.803023 3.790533 6.153915 7.083886 6.923730 6.820610 6.368321 5.460493 7.075937 1.785361 1.800819 0.000000 6.449008 2.125472 4.151309 4.764640 3.397710 5.390638 4.102491 4.686832 5.711305 5.082829 5.421019 5.214307 2.665059 1.105064 3.709984 6.067505 4.323829 3.268883 5.674883 4.236341 5.924132 6.713998 5.566099 6.120772 4.530002 5.272492 6.204646 6.279331 5.550715 5.749386 5.876695 4.593306 5.981775 3.653504 3.108548 2.392786 0.000000 6.125758 2.176057 3.650133 4.296142 2.778366 4.822976 4.246684 3.818367 4.939111 5.130597 5.542711 3.857418 2.718208 1.120548 2.537347 5.202468 4.714993 3.691096 4.915092 3.522415 4.837181 6.024167 4.868768 6.146980 4.920635 5.367657 6.164417 6.233585 5.519796 6.177565 4.501401 3.026465 4.600464 3.750762 2.566489 3.016335 1.801045 0.000000 5.346093 2.135964 2.816427 4.187297 2.677930 4.299940 2.855437 3.030132 5.296661 4.828337 4.000060 3.759428 3.390132 1.101647 2.998730 4.891304 3.478964 2.068348 3.974589 2.463048 5.338977 6.260284 5.496902 5.723331 4.340608 5.357009 5.222202 4.850388 3.946797 4.520991 4.556826 3.372763 4.448390 4.240276 3.760151 3.649095 1.787969 1.794328 0.000000 C12H25NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:11,12,9,10,13,14,7,8,5,6,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:39ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3s4;s3;s3;s4;s4;s7;s8;s2;s2;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7176252 0.6078353 0.5080601 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44325 LenC2= 8728 LenP2D= 29167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.08D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 188 188 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -601.007521127777 -601.120371974103 -0.112850846326 -601.368244645031 -0.247872670928 -601.369589785161 -0.001345140130 -601.374088689905 -0.004498904744 -601.374170515506 -0.000081825602 -601.374178335524 -0.000007820017 -601.374480846085 -0.000302510561 -601.374481273390 -0.000000427305 -601.374481378814 -0.000000105424 -601.374481493777 -0.000000114963 -601.374481495504 -0.000000001727 -601.374481495839 -0.000000000335 -601.374481495846 -0.000000000007 -601.374481495878 -0.000000000032 -601.374481496 15 5.981674695241e+02 -3.507067834177e+03 1.252962591349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242957. IVT= 129532 IEndB= 129532 NGot= 939524096 MDV= 774764980 LenX= 774764980 LenY= 774728439 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168124631. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 7.50D-15 1.00D-09 XBig12= 1.23D+02 1.46D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 7.50D-15 1.00D-09 XBig12= 1.05D+01 4.43D-01. 117 vectors produced by pass 2 Test12= 7.50D-15 1.00D-09 XBig12= 2.05D-02 1.11D-02. 117 vectors produced by pass 3 Test12= 7.50D-15 1.00D-09 XBig12= 4.56D-06 1.41D-04. 46 vectors produced by pass 4 Test12= 7.50D-15 1.00D-09 XBig12= 2.09D-10 1.03D-06. 3 vectors produced by pass 5 Test12= 7.50D-15 1.00D-09 XBig12= 9.58D-15 7.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 517 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.048 -1.557 137.544 -1.218 -0.849 130.764 220.678 3.239 220.578 0.326 -0.582 213.774 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2816.400S Sun Nov 5 11:06:58 2017 -18.75371 -13.98859 -9.93432 -9.91621 -9.90833 -9.90671 -9.90571 -9.90265 -9.88855 -9.88732 -9.88154 -9.87965 -9.87886 -9.87555 -0.92277 -0.83642 -0.76221 -0.70759 -0.67099 -0.64866 -0.63071 -0.61423 -0.60106 -0.57643 -0.54783 -0.53586 -0.48576 -0.47620 -0.43008 -0.41981 -0.41461 -0.40338 -0.39894 -0.38585 -0.37999 -0.37009 -0.36425 -0.35918 -0.35023 -0.34095 -0.33604 -0.32898 -0.32400 -0.32155 -0.31768 -0.31451 -0.30960 -0.30283 -0.29226 -0.28631 -0.28025 -0.26762 -0.24519 -0.23710 -0.20124 -0.16116 0.03308 0.06493 0.07965 0.08247 0.09276 0.09835 0.10277 0.10702 0.11185 0.11727 0.12599 0.12704 0.13304 0.13455 0.14155 0.14780 0.15202 0.15345 0.15867 0.16141 0.17037 0.17893 0.18177 0.18186 0.18726 0.19113 0.19522 0.19800 0.20437 0.21166 0.21703 0.22555 0.23330 0.23476 0.24240 0.25106 0.26060 0.26255 0.26945 0.27937 0.28645 0.29901 0.30476 0.30924 0.32788 0.33787 0.34380 0.34925 0.35774 0.36526 0.36861 0.37708 0.38967 0.39759 0.40234 0.41086 0.42461 0.42856 0.43241 0.43423 0.45542 0.47396 0.48940 0.51162 0.52166 0.53771 0.54976 0.55997 0.57673 0.58456 0.60777 0.62770 0.66483 0.67484 0.68182 0.70957 0.75622 0.82140 0.83906 0.85520 0.86281 0.87826 0.91844 0.92445 0.93943 0.94276 0.98383 0.99733 1.00364 1.03254 1.03669 1.03880 1.06323 1.07060 1.07692 1.09377 1.10319 1.12178 1.12504 1.13195 1.14929 1.15306 1.16841 1.17426 1.17697 1.19513 1.21022 1.25404 1.25583 1.27497 1.27907 1.28937 1.29643 1.33846 1.36316 1.39819 1.44021 1.51903 1.63661 1.78952 22.46810 22.54150 22.56304 22.60768 22.61537 22.62487 22.65505 22.66201 22.68342 22.68925 22.71345 22.78489 31.56437 41.54573 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.438782 -0.118286 0.418418 0.370296 -0.227098 -0.309423 -0.470238 -0.471612 -0.788999 -0.810890 -0.730385 -0.729530 -0.633513 -0.629970 0.213684 0.234015 0.196888 0.225101 0.224112 0.197121 0.211437 0.224060 0.216894 0.225890 0.244217 0.213947 0.344688 0.237871 0.225823 0.209629 0.210471 0.214793 0.219347 0.240038 0.185102 0.217811 0.222648 0.185526 0.228898 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N C C C C C C C C C C C C -0.094094 -0.118286 0.418418 0.370296 -0.013415 -0.075408 -0.048248 -0.050379 -0.136609 -0.126836 -0.057062 -0.084919 0.009439 0.007102 0.00000 -5.63555947e-01 -6.45392057e-01 -7.08038878e-02 1.45047627e+02 -1.55700507e+00 1.37543617e+02 -1.21768042e+00 -8.49105499e-01 1.30763785e+02 -22.4419 -12.9966 -9.2678 -0.0003 0.0007 0.0008 62.7083 83.6188 96.1041 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.6640 83.5723 95.7712 114.8399 123.7759 152.2223 154.6244 169.5436 192.6804 207.4290 222.6902 230.9354 236.5051 248.9084 259.7791 277.0075 287.0719 296.9421 314.8322 325.4353 340.2315 366.6525 371.7725 414.8435 444.4225 502.1988 553.4958 585.7419 626.9213 728.1361 748.6763 767.4502 776.7874 823.3022 878.0605 902.1353 926.8323 945.2716 964.0430 988.3205 991.8017 1016.4334 1027.7776 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